2-[3-(trifluoromethyl)phenoxy]propanehydrazide

• ChemBase ID: 27189
• Molecular Formular: C10H11F3N2O2
• Molecular Mass: 248.2017496
• Monoisotopic Mass: 248.07726226
• SMILES: C(c1cc(OC(C(=O)NN)C)ccc1)(F)(F)F
• Canonical SMILES: NNC(=O)C(Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H11F3N2O2/c1-6(9(16)15-14)17-8-4-2-3-7(5-8)10(11,12)13/h2-6H,14H2,1H3,(H,15,16)
• InChIKey: GIIYFSONVGCEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenoxy]propanehydrazide
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenoxy]propanehydrazide
• Synonyms: 2-[3-(Trifluoromethyl)phenoxy]propanohydrazide

Database IDs

• CAS Number: 667413-01-6
• MDL Number: MFCD03423122
• PubChem SID: 160990496
• PubChem CID: 3409234

CALCULATED PROPERTIES

• Acid pKa: 10.745506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6353365
• LogD (pH = 7.4): 1.6361746
• Log P: 1.6367522
• Molar Refractivity: 55.3797 cm^3
• Polarizability: 20.431877 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false